N,3,5,7-tetramethyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 361221
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C19H22N4O/c1-11-8-12(2)17-15(9-11)13(3)18(22-17)19(24)23(5)14(4)16-6-7-20-10-21-16/h6-10,14,22H,1-5H3
• InChIKey: IHBRMQDLRXQIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-[1-(pyrimidin-4-yl)ethyl]-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-[1-(4-pyrimidinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.048016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2814422
• LogD (pH = 7.4): 3.281464
• Log P: 3.2814643
• 摩尔折射率: 96.266 cm^3
• 极化性: 36.999886 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3